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BioLiP

PDB CCD ID: OEH
Number of entries in BioLiP: 31
Chemical formula: C35 H43 Cl N3 O6
InChI: InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
InChIKey: YORHEDWUCXZZLS-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
Name:[9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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